phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C20H22N2O3 — CID 3112481

IUPACphenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-10-11-16(13-15(14)2)21-19(23)18-9-6-12-22(18)20(24)25-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,21,23)
InChIKeyAOYUEJKVQVXQNG-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.91
Rot. Bonds3

About phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 3112481) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID3112481
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namephenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-10-11-16(13-15(14)2)21-19(23)18-9-6-12-22(18)20(24)25-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,21,23)
InChIKeyAOYUEJKVQVXQNG-UHFFFAOYSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-Dimethyl-phenyl)-2-(2-oxo-benzooxazol-3-yl)-acetamide
CID 969749
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
Phenyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3112482
N-(3,4-dimethylphenyl)-N-ethyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
CID 4142440
2-m-Tolylcarbamoyl-pyrrolidine-1-carboxylic acid phenyl ester
CID 551117
N'-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 2217968
Benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3431168
(2S)-N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide
CID 10253693
{(S)-1-[2-(4-Methoxy-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11144121
(2S)-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]-4-methyl-2-(3-phenylanilino)pentanamide
CID 44408680
Phenyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 590107
Pyrrolidine-1,2-dicarboxylic acid 1-benzylamide 2-[(2-methoxy-phenyl)-amide]
CID 653430

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 3112481) is phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1C.
What is the InChIKey of phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AOYUEJKVQVXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-10-11-16(13-15(14)2)21-19(23)18-9-6-12-22(18)20(24)25-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,21,23).
What are the key properties of phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).